Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
Background: This study aimed to determine whether there is a relationship among the bite force with facial dimensions and dental arches in a sample of Iraqi adults with Class I skeletal and dental relations. Materials and methods: Forty dental students (20 males and 20 females) were selected under certain criteria. For those individuals, dental impressions, frontal facial photographs and maximum bite force at molar and incisor regions were taken. The dental arches widths and facial dimensions were measured using the AutoCAD program 2007, while the bite force was determined using special device. Descriptive statistics for the measured variables were performed and gender difference was determined using independent sample t-test, while the rel
... Show MoreIn paper, we study the impact of the rotationn inclined magnetic felid and inclined symmetric channel with slip condition on peristaltic transport using incompressible non-Newtonian fluid. Slip conditions for the concentration and heat transfer are considered. We use the conditions on the fluid, namely infinite wavelength and low - Reynolds number to simplify the governed equations that described - motion flow, energy and concentration. These equations ofroblem are solved by the perturbation technique and restricted the number of Bingham to a small value to find the final expression of the stream function. The Bingham number, Brinkman number, Soret number, Dufour number, temperature, Hartman number and other parameters are teste
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The aim of this study to identity using Daniel's model and Driver’s model in learning a kinetic chain on the uneven bars in the artistic gymnastics for female students. The researchers used the experimental method to design equivalent groups with a preand post-test, and the research community was identified with the students of the third stage in the college for the academic year 2020-2021 .The subject was, (3) class were randomly selected, so (30) students distributed into (3) groups). has been conducted pretesting after implementation of the curriculum for (4) weeks and used the statistical bag of social sciences(SPSS)to process the results of the research and a set of conclusions was reached, the most important of which is t
... Show MoreThe study aims at knowing students’ academic assistance at the Department of Kindergarten. It further aims to know the difference of academic assistance among these students with respects to variables like (college of education for women, Baghdad, Thi-Qar). It also aims to know about the difference according to the academic level variable, in addition to its relation to some other variables. To achieve the objectives of the study, a number of university female students were selected from both Baghdad an Thi-Qar Universities in the academic year 2019-2020. The sample of the participants consisted of (400) students from the (second, third, and fourth) levels. To measure the study variable represented by the concept of academic assistance
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The current study was to examine the reliability and effectiveness of using most abundant, inexpensive waste in the form of scrap raw zero valent aluminum ZVAI and zero valent iron ZVI for the capture, retard, and removal of one of the most serious and hazardous heavy metals cadmium dissolved in water. Batch tests were conducted to examine contact time (0-250) min, sorbent dose (0.25-1 g ZVAI/100 mL and 2-8 g ZVI/100 mL), initial pH (3-6), pollutant concentration of 50mg/L initially, and speed of agitation (0-250) rpm . Maximum contaminant removal efficiency corresponding to (90 %) for cadmium at 250 min contact time, 1g ZVAI/ 6g ZVI sorbent mass ratio, pH 5.5, pollutant concentration of 50 mg/L initially, and 250 rpm agitation speed wer
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(11)
The objective of this study is to test In Vitro the twenty chemical compounds that contains Schiff base or oxazepine, indoline, imidazolo units in concentrations( 50, 100, 150) mg / dl as antifungal activity, against three pathogenic Candida species that occur in humans. We tested one isolates of
) Candida albicans ,Candida glabrata and Candida krusei). All these species affect human health . The study was carried out in the Laboratory of Public Health , directly of health for the period from May 2016 to April 2017 , Candida spp isolates used in this study were collected from patients admitted at some private c
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Al comentar un texto literario no se llega solamente mediante el estudio de su Historia. Ese estudio sería vano, se convertiría en una simple memorización de datos, creo yo.
Comentar un texto supone comprobar las características generales de un movimiento, estilo de un autor... en otras palabras comprender con profundidad el texto literario en s
New Schiff base and their Mn(II),Co(II),Ni(II), Cu(II) and Hg(II) complexes formed by the condensation of O-phathaldehyde and ethylene diamine (2:1) to give ligand (L1) in the first step ,then the ligand (L1) with 2- aminophenol (1:2) to give ligand (L2) were prepared by classic addition through microwave method . These compounds (Ligands and complexes) have been diagnosed electronic spectra, FT-IR, 1H-&13C-NMR (only ligand), magnetic susceptibility, elemental microanalysis and molar conductance measurements. Analytical values displayed that all the complexes appeared (metal: ligand) (1:1) ratio with the six chelation. All the compounds appear a high activity versus four types of bacteria suc
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(4)
The present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t
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